GENERAL INFO

Title: 000138329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.846748011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0651 -0.0082 0.2517 0.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9823 -82.6953 -92.4498 6.3361 -1.2305 -0.6823

JOB |

Energies

Energy Value Units
SCF Done: -583.846803038 Eh
Zero-point correction 0.326729 Eh
Thermal correction to Energy 0.343272 Eh
Thermal correction to Enthalpy 0.344216 Eh
Thermal correction to Gibbs Free Energy 0.282867 Eh
Sum of electronic and zero-point Energies -583.520074 Eh
Sum of electronic and thermal Energies -583.503531 Eh
Sum of electronic and thermal Enthalpies -583.502587 Eh
Sum of electronic and thermal Free Energies -583.563936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 -0.0411 0.2519 0.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7111 -90.9566 -92.4746 7.5449 -1.3646 0.0754

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